title: An approach towards understanding the structure of complex molecular systems: the case of lower aliphatic alcohols.
abstract: An extensive study of liquid aliphatic alcohols methanol, ethanol, and propanol, applying reverse Monte Carlo modelling as a method of interpretation of diffraction data, is presented. The emphasis is on the evaluation of several computational strategies in view of their suitability to obtain high quality molecular models via the reverse Monte Carlo procedure. A consistent set of distances of closest approach and fixed neighbour constraints applicable to all three investigated systems was developed. An all-atom description is compared with a united-atom approach. The potentialities of employment of neutron diffraction data of completely deuterated and isotopically substituted samples, x-ray diffraction data, and results of either molecular dynamics or Monte Carlo calculations were investigated. Results show that parallel application of x-ray and neutron diffraction data, the latter being from completely deuterated samples, within an all-atom reverse Monte Carlo procedure is the most successful strategy towards attaining reliable, detailed, and well-structured molecular models, especially if the models are subsequently refined with the results of molecular dynamics simulations.
authors.affiliation: Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, H-1525 Budapest, PO Box 49, Hungary. aleksander.vrhovsek@gmail.com
authors.forename: Aleksander
authors.initials: A
authors.lastname: Vrhovšek
authors.forename: Orsolya
authors.initials: O
authors.lastname: Gereben
authors.forename: Szilvia
authors.initials: S
authors.lastname: Pothoczki
authors.forename: Matija
authors.initials: M
authors.lastname: Tomšič
authors.forename: Andrej
authors.initials: A
authors.lastname: Jamnik
authors.forename: Shinji
authors.initials: S
authors.lastname: Kohara
authors.forename: László
authors.initials: L
authors.lastname: Pusztai
mesh_terms: D000433:1-Propanol / Q000737:chemistry*; D003198:Computer Simulation; D000431:Ethanol / Q000737:chemistry*; D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D009010:Monte Carlo Method; D033363:Neutron Diffraction; D014961:X-Ray Diffraction
chemical_list: D000431:Ethanol; D000433:1-Propanol; D000432:Methanol